BaCa3
传统材料 TRAMP-ID: mp-1183346 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BaCa3
MP-ID
mp-1183346
Elements
2
Sites
8
Density
2.1797
g/cm³
Volume
392.43
ų
Cell a
8.2314
Å
Cell b
8.2314
Å
Cell c
6.6878
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.42 | 7.1286 | 9.8 | (1,0,-1,0) |
| 18.19 | 4.8774 | 11.8 | (0,1,-1,1) |
| 18.19 | 4.8774 | 23.6 | (1,0,-1,1) |
| 21.59 | 4.1157 | 10.0 | (1,1,-2,0) |
| 21.59 | 4.1157 | 5.0 | (2,-1,-1,0) |
| 24.98 | 3.5643 | 7.7 | (0,2,-2,0) |
| 24.98 | 3.5643 | 15.5 | (2,0,-2,0) |
| 26.66 | 3.3439 | 26.3 | (0,0,0,2) |
| 28.37 | 3.1455 | 100.0 | (2,0,-2,1) |
| 29.51 | 3.0274 | 2.8 | (1,0,-1,2) |
| 33.25 | 2.6944 | 3.8 | (3,-1,-2,0) |
| 34.56 | 2.5953 | 9.4 | (2,-1,-1,2) |
| 35.93 | 2.4992 | 5.4 | (2,1,-3,1) |
| 35.93 | 2.4992 | 5.4 | (3,-1,-2,1) |
| 36.86 | 2.4387 | 16.2 | (2,0,-2,2) |
| 37.86 | 2.3762 | 2.4 | (3,0,-3,0) |
| 37.86 | 2.3762 | 1.2 | (3,-3,0,0) |
| 42.49 | 2.1277 | 4.2 | (1,0,-1,3) |
| 43.12 | 2.0980 | 3.7 | (3,-1,-2,2) |
| 44.00 | 2.0579 | 6.3 | (2,2,-4,0) |
| 44.00 | 2.0579 | 12.6 | (4,-2,-2,0) |
| 46.91 | 1.9370 | 4.0 | (3,0,-3,2) |
| 47.98 | 1.8960 | 6.2 | (4,-1,-3,1) |
| 48.14 | 1.8900 | 21.7 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.03718
eV/atom
Energy/atom
-1.94677
eV/atom
Energy above Hull
0.0372
eV/atom
Uncorrected Energy
-11.8837
eV/atom
Volume/atom
49.05
ų
c/a Ratio
0.8125
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3293
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.617
Family
Binary Alloy
Matrix Element
Ca · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183346
Reference Citation
The crystal structure and related material properties of BaCa3 were obtained from the Materials Project database (MP-ID: mp-1183346, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_BaCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23144097
_cell_length_b 8.23144152
_cell_length_c 6.68776230
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999200
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa3
_chemical_formula_sum 'Ba2 Ca6'
_cell_volume 392.43095804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.75000000 1.0
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1.0
Ca Ca2 1 0.16149051 0.32298201 0.25000000 1.0
Ca Ca3 1 0.67701799 0.83850949 0.25000000 1.0
Ca Ca4 1 0.16149151 0.83850949 0.25000000 1.0
Ca Ca5 1 0.83850949 0.67701799 0.75000000 1.0
Ca Ca6 1 0.32298201 0.16149151 0.75000000 1.0
Ca Ca7 1 0.83850849 0.16149051 0.75000000 1.0
